9-Hydroxy-1,5,9-trimethyl-3,14-dioxatricyclo[8.4.0.02,6]tetradec-5-ene-4,13-dione

Details

• Internal ID: 0dde43d3-fdc5-4d98-80db-1fec94231a3c
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 9-hydroxy-1,5,9-trimethyl-3,14-dioxatricyclo[8.4.0.02,6]tetradec-5-ene-4,13-dione
• SMILES (Canonical): CC1=C2CCC(C3CCC(=O)OC3(C2OC1=O)C)(C)O
• SMILES (Isomeric): CC1=C2CCC(C3CCC(=O)OC3(C2OC1=O)C)(C)O
• InChI: InChI=1S/C15H20O5/c1-8-9-6-7-14(2,18)10-4-5-11(16)20-15(10,3)12(9)19-13(8)17/h10,12,18H,4-7H2,1-3H3
• InChI Key: RDLLMKZWCBKKMZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	+	0.7021	70.21%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7909	79.09%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9072	90.72%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6342	63.42%
BSEP inhibitior	-	0.8768	87.68%
P-glycoprotein inhibitior	-	0.8555	85.55%
P-glycoprotein substrate	-	0.8969	89.69%
CYP3A4 substrate	+	0.6464	64.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9041	90.41%
CYP3A4 inhibition	-	0.8081	80.81%
CYP2C9 inhibition	-	0.8522	85.22%
CYP2C19 inhibition	-	0.8574	85.74%
CYP2D6 inhibition	-	0.9577	95.77%
CYP1A2 inhibition	-	0.6402	64.02%
CYP2C8 inhibition	-	0.8919	89.19%
CYP inhibitory promiscuity	-	0.9803	98.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4766	47.66%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.7850	78.50%
Skin irritation	+	0.6242	62.42%
Skin corrosion	-	0.8696	86.96%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6495	64.95%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.7551	75.51%
skin sensitisation	-	0.8484	84.84%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.4626	46.26%
Acute Oral Toxicity (c)	II	0.3044	30.44%
Estrogen receptor binding	+	0.6571	65.71%
Androgen receptor binding	+	0.6001	60.01%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5231	52.31%
Aromatase binding	-	0.7432	74.32%
PPAR gamma	-	0.5248	52.48%
Honey bee toxicity	-	0.9347	93.47%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9679	96.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.94%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.12%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.91%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.70%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.06%	100.00%
CHEMBL1871	P10275	Androgen Receptor	80.50%	96.43%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.36%	93.03%

Plants that contains it

• Ambrosia psilostachya

Cross-Links

• PubChem: 163014344
• LOTUS: LTS0247264
• wikiData: Q105234309